#! /bin/sh# Analytical frequencies with subsequent calculation of vibrational circular# dichroism (VCD)# The VCD keyword can be used to calculate VCD spectra. It is important to note# that the VCD keyword only works in combination with the keys AnalyticalFreq# and symmetry NOSYM.# Recommended is use to use high accuracy for the geometry optimization which# one needs to do before the frequency calculation. This simple example is an# NHDT molecule, which is NH3 where one hydrogen atom is replaced with deuterium# and another with tritium.$ADFBIN/adf <<eorAtoms N 0.000000 0.000000 0.010272 H -0.471582 -0.816803 0.407861 H.D 0.943163 0.000000 0.407861 H.T -0.471582 0.816803 0.407861EndAtomPropsH.D m=2.014101778H.T m=3.01604927EndBasis Type TZP Core NoneEndSymmetry NOSYMxc GGA BP86endBeckeGrid quality verygoodEndAnalyticalFreqEndVCDeor